Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.510
Heat of formation [eV/atom] -0.700
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.616 0.000 0.000 Yes
2 -1.808 3.132 0.000 Yes
3 0.000 0.000 21.013 No
Lengths [Å] 3.616 3.616 21.013
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Se2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 11.326
Thickness [Å] 6.013

Se2Zr2 (2SeZr-5)
Heat of formation [eV/atom] -0.70
Energy above convex hull [eV/atom] 0.51
Monolayers from C2DB
Zr7Se12 (1Zr7Se12-1) -1.38 eV/atom
ZrSe2 (1ZrSe2-1) -1.37 eV/atom
Zr8Se12 (4Zr2Se3-1) -1.35 eV/atom
Zr9Se12 (3Zr3Se4-1) -1.30 eV/atom
Zr2Se4 (2ZrSe2-1) -1.29 eV/atom
ZrSe2 (1ZrSe2-2) -1.22 eV/atom
Zr2Se6 (2ZrSe3-1) -1.08 eV/atom
Se2Zr3 (1Se2Zr3-1) -1.07 eV/atom
ZrSe2 (1ZrSe2-3) -1.05 eV/atom
Se2Zr2 (2SeZr-1) -0.91 eV/atom
Se2Zr2 (2SeZr-2) -0.85 eV/atom
Se2Zr2 (2SeZr-3) -0.83 eV/atom
Zr2Se10 (2ZrSe5-1) -0.73 eV/atom
Se2Zr2 (2SeZr-4) -0.73 eV/atom
Se2Zr2, (2SeZr-5) -0.70 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Se2Zr -1.37 eV/atom
Se6Zr2 -1.08 eV/atom
Se12Zr24 -0.96 eV/atom
Se3 0.00 eV/atom
Zr2 0.00 eV/atom

AB/2SeZr/5/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.06

Cij (N/m) xx yy xy
xx 64.59 3.88 -0.02
yy 3.39 64.50 -0.02
xy 0.00 0.00 61.99
Stiffness tensor eigenvalues
Eigenvalue 0 60.92 N/m
Eigenvalue 1 61.99 N/m
Eigenvalue 2 68.17 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.817
DOS BZ

AB/2SeZr/5/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 0.96
1 Se -0.94
2 Se -0.95
3 Zr 0.93

AB/2SeZr/5/rpa-pol-x.png AB/2SeZr/5/rpa-pol-z.png
AB/2SeZr/5/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 21.394
Interband polarizability (y) [Å] 21.391
Interband polarizability (z) [Å] 0.613
Plasma frequency (x) [eV Å0.5] 5.290
Plasma frequency (y) [eV Å0.5] 5.291

Miscellaneous details
Unique ID 2SeZr-5
Number of atoms 4
Number of species 2
Formula Se2Zr2
Reduced formula SeZr
Stoichiometry AB
Unit cell area [Å2] 11.326
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-95d45a38876f
Old uid Se2Zr2-95d45a38876f
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 6.013
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.987
Fermi level wrt. vacuum (PBE) [eV] -4.817
minhessianeig -0.063
Dynamically stable No
Interband polarizability (x) [Å] 21.394
Interband polarizability (y) [Å] 21.391
Interband polarizability (z) [Å] 0.613
Plasma frequency (x) [eV Å0.5] 5.290
Plasma frequency (y) [eV Å0.5] 5.291
Energy [eV] -24.572
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.510
Heat of formation [eV/atom] -0.700